MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00622936

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C18H16ClNO4/c1-2-17(22)20-13-7-5-6-12(10-13)18(23)24-11-16(21)14-8-3-4-9-15(14)19/h3-10H,2,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4344 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.01137	SlogP: 3.7282	Reactive groups: 0

Topological Properties
Globularity: 0.00867806	Sterimol/B1: 2.08712	Sterimol/B2: 2.56031	Sterimol/B3: 3.18673
Sterimol/B4: 8.34925	Sterimol/L: 18.7278

Surface and Volume Properties
Accessible surface: 609.115	Positive charged surface: 337.37	Negative charged surface: 271.744	Volume: 313.625
Hydrophobic surface: 479.58	Hydrophilic surface: 129.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.